MMsINC Database Search


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MMsINC code: MMs02383916

Type: Neutral
Formula: C₁₁H₁₄N₄O

SMILES:

O=C1NC=Nc2n(cnc12)C1CCCCC1

InChI:

InChI=1/C11H14N4O/c16-11-9-10(12-6-13-11)15(7-14-9)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9739 kcal/mol

Physical Properties
Molecular Weight: 218.26 g/mol	logS: -2.52128	SlogP: 1.887	Reactive groups: 0

Topological Properties
Globularity: 0.121199	Sterimol/B1: 2.52139	Sterimol/B2: 3.62231	Sterimol/B3: 3.62724
Sterimol/B4: 5.72243	Sterimol/L: 12.8085

Surface and Volume Properties
Accessible surface: 411.332	Positive charged surface: 306.408	Negative charged surface: 104.923	Volume: 207.875
Hydrophobic surface: 272.864	Hydrophilic surface: 138.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.